
 AC1MARBE

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.5876    1.2206   -1.4228 C   0  0  0  0  0
   -0.6034    1.1009   -0.4604 C   0  0  0  0  0
   -1.1262   -0.3115   -0.4119 N   0  0  0  0  0
   -0.0594   -1.3396   -0.2050 C   0  0  0  0  0
    1.0866   -1.1451   -1.2147 C   0  0  0  0  0
    1.6101    0.2219   -1.1089 N   0  0  0  0  0
    2.5352    0.5556   -0.1228 C   0  0  0  0  0
    2.5066    1.6067    0.5091 O   0  0  0  0  0
    3.6012   -0.4509    0.1053 C   0  0  0  0  0
    4.2139   -0.5541    1.2930 C   0  0  0  0  0
    5.2820   -1.5292    1.5615 C   0  0  0  0  0
    6.2162   -1.8966    0.5789 C   0  0  0  0  0
    7.2211   -2.8239    0.8624 C   0  0  0  0  0
    7.3054   -3.3737    2.1340 C   0  0  0  0  0
    6.4081   -3.0079    3.1297 C   0  0  0  0  0
    5.3999   -2.0817    2.8455 C   0  0  0  0  0
    8.2685   -4.2638    2.4051 F   0  0  0  0  0
   -2.5483   -0.5275    0.5034 S   0  0  0  0  0
   -3.5252    0.4358    0.0362 O   0  0  0  0  0
   -2.8480   -1.9437    0.5454 O   0  0  0  0  0
   -2.0606   -0.0304    2.1466 C   0  0  0  0  0
   -2.2561    1.2973    2.5467 C   0  0  0  0  0
   -1.8444    1.7027    3.8175 C   0  0  0  0  0
   -1.2646    0.7770    4.6847 C   0  0  0  0  0
   -1.1059   -0.5559    4.2996 C   0  0  0  0  0
   -1.5136   -0.9674    3.0278 C   0  0  0  0  0
   -0.7436    1.2821    6.2444 Cl  0  0  0  0  0
    0.2632    1.0491   -2.4559 H   0  0  0  0  0
    1.0147    2.2283   -1.3714 H   0  0  0  0  0
   -1.3961    1.7757   -0.7971 H   0  0  0  0  0
   -0.2808    1.4025    0.5402 H   0  0  0  0  0
    0.3333   -1.2643    0.8142 H   0  0  0  0  0
   -0.4759   -2.3415   -0.3520 H   0  0  0  0  0
    1.8625   -1.8924   -1.0344 H   0  0  0  0  0
    0.7249   -1.2836   -2.2405 H   0  0  0  0  0
    3.8691   -1.0710   -0.7414 H   0  0  0  0  0
    3.9163    0.0844    2.1239 H   0  0  0  0  0
    6.1822   -1.4587   -0.4157 H   0  0  0  0  0
    7.9390   -3.1127    0.1015 H   0  0  0  0  0
    6.4996   -3.4438    4.1195 H   0  0  0  0  0
    4.7047   -1.8035    3.6349 H   0  0  0  0  0
   -2.7110    2.0214    1.8736 H   0  0  0  0  0
   -1.9757    2.7381    4.1224 H   0  0  0  0  0
   -0.6662   -1.2753    4.9859 H   0  0  0  0  0
   -1.3956   -2.0080    2.7341 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
AC1MARBE

>  <PubChem CID>
2634560

>  <Formula>
C19H18ClFN2O3S

>  <Molecular Weight>
408.872000

>  <IUPAC Name>
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H18ClFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-13-11-22(12-14-23)19(24)10-3-15-1-6-17(21)7-2-15/h1-10H,11-14H2/b10-3+

>  <InChI Key>
YRTKWVPZJOFMCR-XCVCLJGOSA-N

